GENERAL INFO

Title: 000281431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1574.80396768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7122 2.8490 1.7287 3.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7940 -141.4540 -162.6301 -7.4918 -14.1525 -8.9846

JOB |

Energies

Energy Value Units
SCF Done: -1574.80388280 Eh
Zero-point correction 0.326201 Eh
Thermal correction to Energy 0.352773 Eh
Thermal correction to Enthalpy 0.353717 Eh
Thermal correction to Gibbs Free Energy 0.264999 Eh
Sum of electronic and zero-point Energies -1574.477682 Eh
Sum of electronic and thermal Energies -1574.451110 Eh
Sum of electronic and thermal Enthalpies -1574.450166 Eh
Sum of electronic and thermal Free Energies -1574.538883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 -2.5393 -2.4716 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2506 -139.9579 -168.3653 9.8282 16.2685 -5.6341

Report data Creative Commons License
This HTML file Creative Commons License